methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate

C40H46N4O5 — CID 136716654

About methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate

methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate (PubChem CID 136716654) has the molecular formula C40H46N4O5 and a molecular weight of 662.83 g/mol. Its IUPAC name is methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate
• PubChem CID: 136716654
• Molecular Formula: C40H46N4O5
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.35
• IUPAC Name: methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(CC(C(C)=O)C(C)=O)/C(=C5\C[C@@](C)(CCC(=O)OC)/C(=C/2)N5)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C40H46N4O5/c1-10-24-19(3)28-15-31-25(11-2)20(4)30(42-31)17-34-40(8,13-12-35(47)49-9)18-33(43-34)37-27(14-26(22(6)45)23(7)46)39(48)36-21(5)29(44-38(36)37)16-32(24)41-28/h15-17,26-27,43,48H,10-14,18H2,1-9H3/b31-15-,32-16-,34-17-,37-33-/t27?,40-/m1/s1
• InChIKey: HOYNBYWRWGEXNI-VOULAVQUSA-N
• XLogP: 7.58
• TPSA: 129.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate?

The IUPAC name of methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate (CID 136716654) is methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate.

What is the SMILES notation for methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate?

The canonical SMILES for methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(CC(C(C)=O)C(C)=O)/C(=C5\C[C@@](C)(CCC(=O)OC)/C(=C/2)N5)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate?

The InChIKey is HOYNBYWRWGEXNI-VOULAVQUSA-N. The full InChI is InChI=1S/C40H46N4O5/c1-10-24-19(3)28-15-31-25(11-2)20(4)30(42-31)17-34-40(8,13-12-35(47)49-9)18-33(43-34)37-27(14-26(22(6)45)23(7)46)39(48)36-21(5)29(44-38(36)37)16-32(24)41-28/h15-17,26-27,43,48H,10-14,18H2,1-9H3/b31-15-,32-16-,34-17-,37-33-/t27?,40-/m1/s1.

What are the key properties of methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate?

methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate has a molecular weight of 662.83 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21R)-3-(2-acetyl-3-oxobutyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-21-yl]propanoate is sourced from PubChem (CID 136716654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).